IngredientID 378

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-alpha-d-glucopyranosyl)-beta-d-glucopyranoside

C26H32O14

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 378
Core Entity Id: 3613
Source Entity Count: 1
Preferred Name: 2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-alpha-d-glucopyranosyl)-beta-d-glucopyranoside
Name En
Pubchem Id: 5321882
Smiles Canonical: C1=CC(=CC=C1C=CC2=CC(=CC(=C2OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O
Molecular Formula: C26H32O14
Molecular Weight: 568.5280
Inchikey: HEZGCCGUQRUGNI-NOAXIPAFSA-N
Inchi: InChI=1S/C26H32O14/c27-9-16-18(31)20(33)22(35)25(38-16)37-10-17-19(32)21(34)23(36)26(39-17)40-24-12(7-14(29)8-15(24)30)4-1-11-2-5-13(28)6-3-11/h1-8,16-23,25-36H,9-10H2/b4-1+/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.0233
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 8
Drug Likeness: 0.1550
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Alpha-D-Glucopyranosyl)-Beta-D-Glucopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-Alpha-D-Glucopyranosyl)-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-alpha-D-glucopyranosyl)-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-alpha-d-glucopyranosyl)-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-alpha-d-glucopyranosyl)-beta-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-alpha-d-glucopyranosyl)-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-α-d-glucopyranosyl)-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

BDBM50537875

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50537875

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4643421

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL4643421

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2,3,5,4'-tetrahydroxystilbene-2-o-(6''-o-α-d-glucopyranosyl)-β-d-glucopyranosideBDBM50537875CHEMBL4643421

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003906

Npass

NPC168358

Tcmid

2114032042

Sym Map

SMIT20487

Pub Chem

5321882

Tcmbank

TCMBANKIN042828

Etcm Ingredient

2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-alpha-D-glucopyranosyl)-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-4D898DFCF697ITX-INGREDIENT-B3D200642C46

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H32O14/c27-9-16-18(31)20(33)22(35)25(38-16)37-10-17-19(32)21(34)23(36)26(39-17)40-24-12(7-14(29)8-15(24)30)4-1-11-2-5-13(28)6-3-11/h1-8,16-23,25-36H,9-10H2/b4-1+/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1

Mol Wt

568.5280000000004

Smiles

C1=CC(=CC=C1C=CC2=CC(=CC(=C2OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O

Mol Log P

-2.023299999999999

Version

In Ch Ikey

HEZGCCGUQRUGNI-NOAXIPAFSA-N

Suppress

Mol2 Path

/TCM_database/2003_3d_all/8325.mol2

Reference

864

Num Hdonors

Drug Likeness

0.155

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC2=C(C(=CC(=C2)O)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

Herb Alias Names

CHEMBL4643421BDBM50537875

Molecular Weight

568.180

Molecular Formula

C26H32O14

Molecular Formula

C26H32O14

Molecular Formula

C26H32O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.155